6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 511840
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H23N3O4/c1-20-16(10-17(24)21(2)19(20)26)18(25)22-8-7-15(11-22)9-13-3-5-14(12-23)6-4-13/h3-6,10,15,23H,7-9,11-12H2,1-2H3
• InChIKey: ZHIQFUOOIGQNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44188994
• LogD (pH = 7.4): 0.4418903
• Log P: 0.4418903
• 摩尔折射率: 98.2081 cm^3
• 极化性: 36.84526 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.48
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 4